4-Acetamidophenylboronic acid(contains varying amounts of Anhydride) - ≥97% , CAS No.101251-09-6

CAS: 101251-09-6 Cat. No.: A100728 Molecular Weight: 178.98 EC Number: 671-684-1

GRADE & PURITY ≥97%

Synonyms

4-Acetamidobenzeneboronic acid | 4-acetylaminophenylboronic acid | 4-acetylamino-phenylboronic acid | p-(Acetylamino)phenylboronic acid | (4-acetamidophenyl)boronic Acid | (4-acetamido-phenyl)-boronic acid | 4-(acetamido)phenylboronic acid | VYEWTHXZHHATT

Storage

Room temperature

Shipped In

Normal

Overview

Reactant involved in: . Synthesis of TpI2 kinase inhibitors . Biological evaluation of modulators of survival motor neuron protein . Cross-coupling with conjugated dienes or terminal alkenes or diazoesters . Synthesis of tetrabutylammonium trifluoroborates . Rhosium-catalyzed cyanation

Specifications

Synonyms

4-Acetamidobenzeneboronic acid | 4-acetylaminophenylboronic acid | 4-acetylamino-phenylboronic acid | p-(Acetylamino)phenylboronic acid | (4-acetamidophenyl)boronic Acid | (4-acetamido-phenyl)-boronic acid | 4-(acetamido)phenylboronic acid | VYEWTHXZHHATT

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Pubchem Sid: 488192635
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488192635
• Canonical Smiles: B(C1=CC=C(C=C1)NC(=O)C)(O)O
• IUPAC Name: (4-acetamidophenyl)boronic acid
• InChIKey: VYEWTHXZHHATTA-UHFFFAOYSA-N
• INCHI: 1S/C8H10BNO3/c1-6(11)10-8-4-2-7(3-5-8)9(12)13/h2-5,12-13H,1H3,(H,10,11)
• Isomeric SMILES: B(C1=CC=C(C=C1)NC(=O)C)(O)O
• WGK Germany: 3
• Molecular Weight: 178.98
• Reaxy-Rn: 3278653
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=3278653&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Anilides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Anilides
• Intermediate Tree Nodes: Not available
• Direct Parent: Acetanilides
• Alternative Parents: N-acetylarylamines Acetamides Secondary carboxylic acid amides Boronic acids Organic metalloid salts Organopnictogen compounds Organoboron compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Acetanilide - N-acetylarylamine - N-arylamide - Acetamide - Boronic acid derivative - Boronic acid - Carboxamide group - Secondary carboxylic acid amide - Carboxylic acid derivative - Organic metalloid salt - Organic salt - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Organoboron compound - Organic nitrogen compound - Carbonyl group - Organopnictogen compound - Hydrocarbon derivative - Organic oxide - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as acetanilides. These are organic compounds containing an acetamide group conjugated to a phenyl group.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Solubility: Solubility in water: 85 g/L (70°C) Solubility in other solvents: slightly soluble in ethylacetate soluble in MeOH, EtOH, DMSO
• Melt Point(°C): 215-220°C
• Molecular Weight: 178.980 g/mol
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 179.075 Da
• Monoisotopic Mass: 179.075 Da
• Topological Polar Surface Area: 69.600 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 178.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1

XLogP3